# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_1117
_database_code_depnum_ccdc_archive 'CCDC 1947358'
_audit_update_record             
;
2020-07-02 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H23 In3 N4 O12'
_chemical_formula_weight         1048.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m :H'
_space_group_name_Hall           '-R 3 2"'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   15.2848(7)
_cell_length_b                   15.2848(7)
_cell_length_c                   56.084(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11347.2(12)
_cell_formula_units_Z            9
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9788
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      28.30

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_F_000             4590
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.411
_shelx_estimated_absorpt_T_min   0.849
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0682
_exptl_absorpt_correction_T_max  0.0962
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37905
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_limit_l_max       74
_diffrn_reflns_theta_min         2.179
_diffrn_reflns_theta_max         28.298
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             3459
_reflns_number_gt                3340
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0336P)²+78.3523P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3459
_refine_ls_number_parameters     186
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0801
_refine_ls_wR_factor_gt          0.0793
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6378(2) 0.6029(2) 0.45506(5) 0.0262(5) Uani 1 1 d . U . . .
C2 C 0.7341(2) 0.6253(2) 0.44281(5) 0.0290(6) Uani 1 1 d . U . . .
C3 C 0.80399(17) 0.6080(3) 0.45444(7) 0.0283(8) Uani 1 2 d S TU P . .
H3A H 0.792134 0.584208 0.470620 0.034 Uiso 1 2 d R U P . .
C4 C 0.7506(2) 0.6588(3) 0.41927(5) 0.0375(7) Uani 1 1 d . U . . .
H4A H 0.702186 0.670350 0.411094 0.045 Uiso 1 1 d R U . . .
C5 C 0.8373(2) 0.6745(4) 0.40783(8) 0.0403(11) Uani 1 2 d S TU P . .
In1 In 0.41998(2) 0.58002(2) 0.44648(2) 0.01603(8) Uani 1 2 d S T P . .
In2 In 0.500000 0.500000 0.500000 0.01588(9) Uani 1 4 d S T P . .
O1 O 0.62718(16) 0.57227(19) 0.47609(4) 0.0366(5) Uani 1 1 d . U . . .
O2 O 0.57652(16) 0.6157(2) 0.44310(3) 0.0351(5) Uani 1 1 d . U . . .
O3 O 0.42948(10) 0.57052(10) 0.48350(4) 0.0249(5) Uani 1 2 d S T P . .
H3M H 0.399961 0.600023 0.492682 0.030 Uiso 0.5 2 d R U P . .
O4 O 0.4711(2) 0.73557(10) 0.44486(5) 0.0245(5) Uani 1 2 d S T P . .
C6 C 0.355(2) 0.496(2) 0.3926(4) 0.029(3) Uani 0.413(3) 1 d . U P A -1
H6A H 0.295233 0.446839 0.400363 0.034 Uiso 0.413(3) 1 calc R U P A -1
C7 C 0.362(2) 0.4863(18) 0.3684(3) 0.031(2) Uani 0.413(3) 1 d . U P A -1
H7A H 0.309658 0.431349 0.359940 0.037 Uiso 0.413(3) 1 calc R U P A -1
C9 C 0.522(2) 0.638(2) 0.3717(4) 0.041(3) Uani 0.413(3) 1 d . U P A -1
H9A H 0.581613 0.689542 0.364274 0.050 Uiso 0.413(3) 1 calc R U P A -1
C10 C 0.509(2) 0.642(2) 0.3956(4) 0.031(3) Uani 0.413(3) 1 d . U P A -1
H10A H 0.559731 0.695462 0.404695 0.038 Uiso 0.413(3) 1 calc R U P A -1
C11 C 0.45745(16) 0.54255(16) 0.33173(3) 0.0515(13) Uani 1 2 d GS TU P . .
C12 C 0.55227(18) 0.5668(4) 0.32307(4) 0.072(3) Uani 0.5 1 d G U P B -1
H12A H 0.608358 0.591923 0.333604 0.086 Uiso 0.5 1 calc R U P B -1
C13 C 0.5650(3) 0.5544(5) 0.29900(4) 0.068(2) Uani 0.5 1 d G U P B -1
H13A H 0.629710 0.571092 0.293083 0.081 Uiso 0.5 1 calc R U P B -1
N2 N 0.4828(4) 0.5176(4) 0.28360(4) 0.0484(11) Uani 1 2 d G TU P B .
C14 C 0.3880(3) 0.4926(4) 0.29226(6) 0.067(2) Uani 0.5 1 d G U P B -1
H14A H 0.331814 0.467028 0.281741 0.080 Uiso 0.5 1 calc R U P B -1
C15 C 0.3753(2) 0.5050(4) 0.31633(5) 0.068(2) Uani 0.5 1 d G U P B -1
H15A H 0.310419 0.487838 0.322251 0.082 Uiso 0.5 1 calc R U P B -1
N1 N 0.4266(6) 0.5720(6) 0.40623(4) 0.0252(6) Uani 1 2 d G TU P A .
C6A C 0.3984(7) 0.6240(6) 0.39047(8) 0.033(3) Uani 0.087(3) 1 d G U P A -2
H6AA H 0.373111 0.665307 0.396409 0.039 Uiso 0.087(3) 1 calc R U P A -2
C7A C 0.4072(5) 0.6153(4) 0.36603(7) 0.039(4) Uani 0.087(3) 1 d G U P A -2
H7AA H 0.387761 0.650493 0.355262 0.047 Uiso 0.087(3) 1 calc R U P A -2
C8 C 0.4442(3) 0.5551(2) 0.35736(3) 0.0422(10) Uani 1 2 d G TU P A .
C9A C 0.4725(5) 0.5033(4) 0.37312(5) 0.039(4) Uani 0.087(3) 1 d G U P A -2
H9AA H 0.497788 0.461961 0.367179 0.047 Uiso 0.087(3) 1 calc R U P A -2
C10A C 0.4637(6) 0.5120(5) 0.39756(4) 0.033(3) Uani 0.087(3) 1 d G U P A -2
H10B H 0.483140 0.476774 0.408322 0.040 Uiso 0.087(3) 1 calc R U P A -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.244(3) . ?
C1 O1 1.249(3) . ?
C1 C2 1.500(4) . ?
C2 C3 1.386(3) . ?
C2 C4 1.392(4) . ?
C3 H3A 0.9605 . ?
C4 C5 1.380(4) . ?
C4 H4A 0.9599 . ?
C5 N2 1.434(11) 32 ?
In1 O3 2.092(2) . ?
In1 O4 2.1007(9) 3_565 ?
In1 O4 2.1007(9) . ?
In1 O2 2.180(2) 22_665 ?
In1 O2 2.180(2) . ?
In1 N1 2.266(2) . ?
In2 O3 2.084(3) 19_666 ?
In2 O3 2.084(3) . ?
In2 O1 2.156(2) 22_665 ?
In2 O1 2.156(2) 4_556 ?
In2 O1 2.156(2) . ?
In2 O1 2.156(2) 19_666 ?
O3 H3M 0.9356 . ?
C6 C7 1.37(3) . ?
C6 N1 1.36(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.32(2) . ?
C7 H7A 0.9500 . ?
C9 C10 1.36(3) . ?
C9 C8 1.47(2) . ?
C9 H9A 0.9500 . ?
C10 N1 1.32(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.3916 . ?
C11 C15 1.3898 . ?
C11 C8 1.4773 . ?
C12 C13 1.3900 . ?
C12 H12A 0.9500 . ?
C13 N2 1.3902 . ?
C13 H13A 0.9500 . ?
N2 C14 1.3890 . ?
C14 C15 1.3900 . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
N1 C6A 1.3936(13) . ?
N1 C10A 1.3857 . ?
C6A C7A 1.3900 . ?
C6A H6AA 0.9500 . ?
C7A C8 1.3866 . ?
C7A H7AA 0.9500 . ?
C8 C9A 1.3929(13) . ?
C9A C10A 1.3900 . ?
C9A H9AA 0.9500 . ?
C10A H10B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 126.9(2) . . ?
O2 C1 C2 116.5(2) . . ?
O1 C1 C2 116.5(2) . . ?
C3 C2 C4 120.0(3) . . ?
C3 C2 C1 120.2(2) . . ?
C4 C2 C1 119.7(2) . . ?
C2 C3 C2 120.1(3) 23_655 . ?
C2 C3 H3A 119.9 23_655 . ?
C2 C3 H3A 120.0 . . ?
C5 C4 C2 119.2(3) . . ?
C5 C4 H4A 120.5 . . ?
C2 C4 H4A 120.4 . . ?
C4 C5 C4 121.5(4) 23_655 . ?
C4 C5 N2 119.1(5) 23_655 32 ?
C4 C5 N2 119.3(6) . 32 ?
O3 In1 O4 97.01(9) . 3_565 ?
O3 In1 O4 97.01(9) . . ?
O4 In1 O4 97.52(14) 3_565 . ?
O3 In1 O2 89.89(7) . 22_665 ?
O4 In1 O2 88.43(10) 3_565 22_665 ?
O4 In1 O2 170.24(10) . 22_665 ?
O3 In1 O2 89.89(7) . . ?
O4 In1 O2 170.24(9) 3_565 . ?
O4 In1 O2 88.43(10) . . ?
O2 In1 O2 84.69(14) 22_665 . ?
O3 In1 N1 168.18(11) . . ?
O4 In1 N1 90.56(19) 3_565 . ?
O4 In1 N1 90.95(18) . . ?
O2 In1 N1 81.23(16) 22_665 . ?
O2 In1 N1 81.58(18) . . ?
O3 In2 O3 180.00(5) 19_666 . ?
O3 In2 O1 88.51(7) 19_666 22_665 ?
O3 In2 O1 91.48(7) . 22_665 ?
O3 In2 O1 91.49(7) 19_666 4_556 ?
O3 In2 O1 88.52(7) . 4_556 ?
O1 In2 O1 180.00(12) 22_665 4_556 ?
O3 In2 O1 88.52(7) 19_666 . ?
O3 In2 O1 91.48(7) . . ?
O1 In2 O1 89.96(14) 22_665 . ?
O1 In2 O1 90.04(14) 4_556 . ?
O3 In2 O1 91.49(7) 19_666 19_666 ?
O3 In2 O1 88.52(7) . 19_666 ?
O1 In2 O1 90.04(14) 22_665 19_666 ?
O1 In2 O1 89.96(14) 4_556 19_666 ?
O1 In2 O1 180.0 . 19_666 ?
C1 O1 In2 133.96(19) . . ?
C1 O2 In1 137.07(18) . . ?
In2 O3 In1 123.27(12) . . ?
In2 O3 H3M 120.3 . . ?
In1 O3 H3M 116.5 . . ?
In1 O4 In1 142.04(14) . 2_665 ?
C7 C6 N1 125(2) . . ?
C7 C6 H6A 117.6 . . ?
N1 C6 H6A 117.6 . . ?
C8 C7 C6 118(2) . . ?
C8 C7 H7A 120.9 . . ?
C6 C7 H7A 120.9 . . ?
C10 C9 C8 120(2) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
N1 C10 C9 121(2) . . ?
N1 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C12 C11 C15 119.9 . . ?
C12 C11 C8 119.8 . . ?
C15 C11 C8 120.3 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
N2 C13 C12 120.0 . . ?
N2 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C13 N2 C14 120.1 . . ?
C13 N2 C5 119.7(3) . 33_545 ?
C14 N2 C5 120.2(3) . 33_545 ?
C15 C14 N2 120.0 . . ?
C15 C14 H14A 120.0 . . ?
N2 C14 H14A 120.0 . . ?
C14 C15 C11 120.1 . . ?
C14 C15 H15A 120.0 . . ?
C11 C15 H15A 120.0 . . ?
C10 N1 C6 118.0(5) . . ?
C6A N1 C10A 120.0 . . ?
C10 N1 In1 117.4(11) . . ?
C6 N1 In1 124.5(12) . . ?
C6A N1 In1 124.49(16) . . ?
C10A N1 In1 115.44(18) . . ?
C7A C6A N1 119.88(7) . . ?
C7A C6A H6AA 120.1 . . ?
N1 C6A H6AA 120.1 . . ?
C8 C7A C6A 120.06(9) . . ?
C8 C7A H7AA 120.0 . . ?
C6A C7A H7AA 120.0 . . ?
C9A C8 C7A 120.0 . . ?
C7 C8 C9 117.8(4) . . ?
C7 C8 C11 119.4(10) . . ?
C9A C8 C11 116.22(9) . . ?
C7A C8 C11 123.74(11) . . ?
C9 C8 C11 122.7(11) . . ?
C8 C9A C10A 119.91(7) . . ?
C8 C9A H9AA 120.0 . . ?
C10A C9A H9AA 120.0 . . ?
C9A C10A N1 120.07(9) . . ?
C9A C10A H10B 120.0 . . ?
N1 C10A H10B 120.0 . . ?

_refine_diff_density_max         0.533
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.092



